A converse approach to the calculation of NMR shielding tensors

Details A converse approach to the calculation of NMR shielding tensors A converse approach to the calculation of NMR shielding tensors

2007-09-27

arxiv.org/abs/0709.4429v2

J. Chem. Phys. 131, 101101 (2009).

Physics

Condensed Matter

Materials Science

submitted to Phys. Rev. Lett; second half completely rewritten to address referee's comments

Scientific paper

10.1063/1.3216028

We introduce an alternative approach to the first-principles calculation of NMR shielding tensors. These are obtained from the derivative of the orbital magnetization with respect to the application of a microscopic, localized magnetic dipole. The approach is simple, general, and can be applied to either isolated or periodic systems. Calculated results for simple hydrocarbons, crystalline diamond, and liquid water show very good agreement with established methods and experimental results.

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